CAS RN: 67075-37-0
N,N’-DI(2-PHENYLETHYL)-PERYLENE-TETRACARBONIC ACID, AMIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS67075-37-0
- Purity/Analytical Methods: >99.0%
67075-37-0 / 7,18-bis(2-phenylethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Basic Information
CAS
67075-37-0
Multi CAS
Yes
Molecular Formula
C40H26N2O4
Molecular Weight
598.600000
Exact Mass
598.189257
InChI
InChI=1S/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2
InChIKey
IIKSFQIOFHBWSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
32
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
178.68
TPSA
74.76
LogP / Solubility
WLOGP
7.41
MLOGP
6.57
XLogP3
7.6
Consensus LogP
7.19
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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